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SID24812001
ID: ALA1518425
Chembl Id: CHEMBL1518425
Cas Number: 899710-43-1
PubChem CID: 4327971
Max Phase: Preclinical
Molecular Formula: C15H22FNO2
Molecular Weight: 267.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)C(C(C)C)C(N)Cc1ccc(F)cc1
Standard InChI: InChI=1S/C15H22FNO2/c1-4-19-15(18)14(10(2)3)13(17)9-11-5-7-12(16)8-6-11/h5-8,10,13-14H,4,9,17H2,1-3H3
Standard InChI Key: UTBUMZRCKSPAIC-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 267.34 | Molecular Weight (Monoisotopic): 267.1635 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.32 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.14 | CX LogP: 3.08 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -0.33 |
References
| 1. PubChem BioAssay data set, |
| 2. Tedaldi L, Wagner GK. (2014) Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases, 5 (8): [10.1039/C4MD00086B] |
